ID: ALA4098389
PubChem CID: 137661815
Max Phase: Preclinical
Molecular Formula: C93H147FN34O19S3
Molecular Weight: 2160.62
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(F)cc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
Standard InChI: InChI=1S/C93H147FN34O19S3/c1-50(2)39-63-81(139)113-61(19-11-34-111-93(105)106)79(137)123-68(83(141)116-60(18-10-33-110-92(103)104)78(136)121-66(88(146)147)42-53-43-112-57-15-6-5-13-55(53)57)45-149-37-28-73(131)126-47-125-48-127(49-126)74(132)29-38-150-46-69(84(142)115-58(16-8-31-108-90(99)100)76(134)117-62(80(138)118-63)25-26-71(96)129)124-86(144)70-20-12-35-128(70)87(145)65(40-51(3)4)120-77(135)59(17-9-32-109-91(101)102)114-82(140)64(41-52-21-23-54(94)24-22-52)119-85(143)67(44-148-36-27-72(125)130)122-75(133)56(95)14-7-30-107-89(97)98/h5-6,13,15,21-24,43,50-51,56,58-70,112H,7-12,14,16-20,25-42,44-49,95H2,1-4H3,(H2,96,129)(H,113,139)(H,114,140)(H,115,142)(H,116,141)(H,117,134)(H,118,138)(H,119,143)(H,120,135)(H,121,136)(H,122,133)(H,123,137)(H,124,144)(H,146,147)(H4,97,98,107)(H4,99,100,108)(H4,101,102,109)(H4,103,104,110)(H4,105,106,111)/t56-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-/m0/s1
Standard InChI Key: LELYYMAZLVRHIE-DTWYIHJYSA-N
Molfile:
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M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 2160.62 | Molecular Weight (Monoisotopic): 2159.0728 | AlogP: ┄ | #Rotatable Bonds: ┄ |
| Polar Surface Area: ┄ | Molecular Species: ┄ | HBA: ┄ | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: ┄ | CX LogD: ┄ |
| Aromatic Rings: ┄ | Heavy Atoms: ┄ | QED Weighted: ┄ | Np Likeness Score: ┄ |
| 1. Middendorp SJ, Wilbs J, Quarroz C, Calzavarini S, Angelillo-Scherrer A, Heinis C.. (2017) Peptide Macrocycle Inhibitor of Coagulation Factor XII with Subnanomolar Affinity and High Target Selectivity., 60 (3): [PMID:28045547] [10.1021/acs.jmedchem.6b01548] |
Source(1):